N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C29H26N4O2S — CID 127052211

IUPACN-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)c1
InChIInChI=1S/C29H26N4O2S/c1-32-25-12-4-3-11-24(25)31-28(32)19-7-5-9-22(15-19)33-14-13-26-20(18-33)16-27(36-26)29(34)30-21-8-6-10-23(17-21)35-2/h3-12,15-17H,13-14,18H2,1-2H3,(H,30,34)
InChIKeyOFRCSYJMURATGI-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.13
Rot. Bonds5

About N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 127052211) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID127052211
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC NameN-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)c1
InChIInChI=1S/C29H26N4O2S/c1-32-25-12-4-3-11-24(25)31-28(32)19-7-5-9-22(15-19)33-14-13-26-20(18-33)16-27(36-26)29(34)30-21-8-6-10-23(17-21)35-2/h3-12,15-17H,13-14,18H2,1-2H3,(H,30,34)
InChIKeyOFRCSYJMURATGI-UHFFFAOYSA-N
XLogP6.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 127052211) is N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is COc1cccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is OFRCSYJMURATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-32-25-12-4-3-11-24(25)31-28(32)19-7-5-9-22(15-19)33-14-13-26-20(18-33)16-27(36-26)29(34)30-21-8-6-10-23(17-21)35-2/h3-12,15-17H,13-14,18H2,1-2H3,(H,30,34).
What are the key properties of N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 127052211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).